Y502-3079 Screening compound: 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)-1-butanone

Y502-3079 Screening compound: 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)-1-butanone
Y502-3079 Screening compound: 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound Y502-3079
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)-1-butanone

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

Y502-3079

Molecular Formula

C13H16F3N5O4 (C13 H16 F3 N5 O4)

Compound Name

1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)-1-butanone

IUPAC name

1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-45-dihydro-1H-pyrazol-1-yl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)butan-1-one

SMILES

CCC(C(N1N=C(C)CC1(C(F)(F)F)O)=O)n(c(C)c1)nc1[N+]([O-])=O

InChI

InChI=1S/C13H16F3N5O4/c1-4-9(19-8(3)5-10(18-19)21(24)25)11(22)20-12(23,13(14,15)16)6-7(2)17-20/h5,9,23H,4,6H2,1-3H3

InChI Key

XIOSSPNALAOHAC-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.3

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.263

Distribution Coefficient, logD

1.263

Water Solubility, LogSw

-1.49

Polar Surface Area

89.681

Acid Dissociation Constant (pKa)

11.86

Base Dissociation Constant (pKb)

0.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.54

References: we are preparing a list of scientific research reports with Y502-3079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y502-3079?
Check Price and Availability of Y502-3079, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of Y502-3079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y502-3079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y502-3079
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of Y502-3079 available by request